Related papers: First Principles Phase Diagram Calculation for the…
First principles based phase diagram calculations were performed for the hexagonal closest packed octahedral-interstitial solid solution system $\alpha HfO_{X} ($\alpha Hf[ ]_{1-X}O_{X}$; [ ]=Vacancy; $0 \leq X \leq 1/2$). The cluster…
First principles based phase diagram calculations were performed for the octahedral-interstitial solid solution system \alpha ZrOX (\alpha Zr[ ]_(1-X)OX; [ ]=Vacancy; 0 \leq X \leq 1/2). The cluster expansion method was used to do a ground…
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…
As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…
A first principles phase diagram calculation, that included van der Waals interactions, was performed for the system (1-X)$\cdot$MoS$_{2}$-(X)$\cdot$MoTe$_{2}$. Surprisingly, the predicted phase diagram has at least two ordered…
Alloying is a successful strategy for tuning the phases and properties of two-dimensional (2D) transition metal dichalcogenides (TMDCs). To accelerate the synthesis of new TMDC alloys, we present a method for generating…
The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy. The formation enthalpy of different configurations at different…
The phase diagram of the Al-Li system was determined by means of first principles calculations in combination with the cluster expansion formalism and statistical mechanics. The ground state phases were determined from first principles…
The electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) have attracted much attention during the last decade. We show how a diagrammatic ab initio coupled cluster singles and doubles (CCSD) treatment paired…
The emergence of superconductivity in slightly-misaligned graphene bilayer [1] and moir\'e excitons in MoSe$_2$-WSe$_2$ van der Waals (vdW) heterostructures [2] is intimately related to the formation of a 2D superlattice in those systems.…
Photonic topological materials with a broken time reversal symmetry are characterized by nontrivial topological phases, such that they do not support propagation in the bulk region but forcibly support a nontrivial net number of…
Van der Waals hosts intercalated with transition metal (TM) ions exhibit a range of magnetic properties strongly influenced by the structural order of the intercalants. However, predictive computational models for the intercalant ordering…
We use modern dimensionally-reduced effective field theory methods, with careful attention to scale hierarchies, to analyze and catalog the types of first-order electroweak phase transitions that are possible in the Standard Model Effective…
We discuss homogeneous nucleation in a first-order chiral phase transition within an effective field theory approach to low-energy QCD. Exact decay rates and bubble profiles are obtained numerically and compared to analytic results obtained…
A general procedure is established to calculate the quantum phase diagrams for finite matter-field Hamiltonian models. The minimum energy surface associated to the different symmetries of the model is calculated as a function of the…
Developing an accurate simulation method for the electrochemical stability of solids, as well as understanding the physics related with its accuracy, is critically important for improving the performance of compounds and predicting the…
We perform simulations of random Ising models defined over small-world networks and we check the validity and the level of approximation of a recently proposed effective field theory. Simulations confirm a rich scenario with the presence of…
Polycrystalline samples with a nominal composition of NdFe1-xRhxAsO (0 <= x <= 0.25) were synthesized using a solid state reaction method. Bulk superconductivity with a maximum Tc = 13 K is observed in the x = 0.1 sample. A…
Discoveries of topological states and topological materials reshape our understanding of physics and materials over the last 15 years. First-principles calculations have been playing a significant role in bridging the theory of topology and…
Here, we provide a detailed study of the crystal structure and physical properties of the recently discovered vdW ferromagnet FePd$_2$Te$_2$. We find this compound has a relatively wide width of formation, and grow single crystals with…